1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene

C27H27FO2 — CID 139633611

IUPAC1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene
SMILESC=CCOc1ccc(C(C=C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C27H27FO2/c1-3-19-29-24-16-14-23(15-17-24)22(4-2)10-8-9-21-13-18-26(28)27(20-21)30-25-11-6-5-7-12-25/h3-7,11-18,20,22H,1-2,8-10,19H2
InChIKeyOWAGLZJKQNVJLD-UHFFFAOYSA-N
MW402.51 g/mol
LogP7.48
Rot. Bonds11

About 1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene

1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene (PubChem CID 139633611) has the molecular formula C27H27FO2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene
PubChem CID139633611
Molecular FormulaC27H27FO2
Molecular Weight402.51 g/mol
Exact Mass402.20
IUPAC Name1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene
SMILESC=CCOc1ccc(C(C=C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C27H27FO2/c1-3-19-29-24-16-14-23(15-17-24)22(4-2)10-8-9-21-13-18-26(28)27(20-21)30-25-11-6-5-7-12-25/h3-7,11-18,20,22H,1-2,8-10,19H2
InChIKeyOWAGLZJKQNVJLD-UHFFFAOYSA-N
XLogP7.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(difluoromethoxy)phenyl]hex-5-enyl]-1-fluoro-2-phenoxybenzene
CID 70412122
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
1-fluoro-2-phenoxy-4-prop-2-enylbenzene
CID 11075159
4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645604
2-(4-fluoro-3-phenoxyphenyl)ethanamine
CID 170887829
4-(4-cyclopropyl-5,5,5-trifluoropentyl)-1-fluoro-2-phenoxybenzene
CID 174257785
CID 143888632
CID 143888632
5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole
CID 14278582
1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70412699
1-(4-fluoro-3-phenoxyphenyl)prop-2-enyl formate
CID 54402666
methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
CID 150135778

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene?
The IUPAC name of 1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene (CID 139633611) is 1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene.
What is the SMILES notation for 1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene?
The canonical SMILES for 1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene is C=CCOc1ccc(C(C=C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1.
What is the InChIKey of 1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene?
The InChIKey is OWAGLZJKQNVJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO2/c1-3-19-29-24-16-14-23(15-17-24)22(4-2)10-8-9-21-13-18-26(28)27(20-21)30-25-11-6-5-7-12-25/h3-7,11-18,20,22H,1-2,8-10,19H2.
What are the key properties of 1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene?
1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene has a molecular weight of 402.51 g/mol, XLogP of 7.48, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene is sourced from PubChem (CID 139633611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).